PC-Compounds ::= { { id { id cid 60191437 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 31, 31, 32, 32, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 13, 48, 14, 18, 33, 36, 8, 10, 14, 11, 15, 18, 18, 29, 60, 9, 11, 37, 10, 12, 38, 13, 39, 40, 41, 16, 17, 42, 43, 15, 44, 45, 19, 46, 20, 47, 22, 49, 22, 50, 23, 24, 27, 51, 28, 25, 52, 53, 26, 54, 55, 26, 56, 57, 58, 59, 30, 61, 62, 30, 31, 32, 33, 63, 34, 64, 35, 35, 65, 66, 67, 68, 69 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 12, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 13, bottom 9, below 39, parity counterclockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -21079, 10, -4 }, { 6998, 10, -4 }, { 43282, 10, -4 }, { 63617, 10, -4 }, { 10141, 10, -4 }, { 2344, 10, -3 }, { 40353, 10, -4 }, { 13874, 10, -4 }, { 1229, 10, -4 }, { 1651, 10, -4 }, { 14352, 10, -4 }, { -11244, 10, -4 }, { -10898, 10, -4 }, { 11427, 10, -4 }, { 18242, 10, -4 }, { -16153, 10, -4 }, { -17649, 10, -4 }, { 36309, 10, -4 }, { -27468, 10, -4 }, { -28965, 10, -4 }, { -71475, 10, -4 }, { -33875, 10, -4 }, { -8353, 10, -3 }, { -60978, 10, -4 }, { -83335, 10, -4 }, { -68795, 10, -4 }, { -67105, 10, -4 }, { -45464, 10, -4 }, { 4906, 10, -3 }, { -55203, 10, -4 }, { 52085, 10, -4 }, { 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}, { 21206, 10, -4 }, { 15078, 10, -4 }, { 15279, 10, -4 }, { 6772, 10, -4 }, { 6947, 10, -4 }, { 7148, 10, -4 }, { -23156, 10, -4 }, { 2983, 10, -4 }, { -32418, 10, -4 }, { -30321, 10, -4 }, { -36751, 10, -4 }, { -35515, 10, -4 }, { -20925, 10, -4 }, { -5351, 10, -4 }, { -12352, 10, -4 }, { -1236, 10, -3 }, { -19228, 10, -4 }, { -16467, 10, -4 }, { -30218, 10, -4 }, { -27456, 10, -4 }, { -34332, 10, -4 }, { -48086, 10, -4 }, { 26301, 10, -4 }, { 30432, 10, -4 }, { 49384, 10, -4 }, { 2515, 10, -4 }, { 642, 10, -3 }, { 39066, 10, -4 }, { 55438, 10, -4 }, { 15469, 10, -4 }, { 24329, 10, -4 }, { 1801, 10, -3 }, { 18455, 10, -4 }, { 51117, 10, -4 }, { 3808, 10, -4 }, { 414, 10, -3 }, { -1351, 10, -3 }, { -41204, 10, -4 }, { -2745, 10, -3 }, { -23751, 10, -4 }, { -38772, 10, -4 }, { -30148, 10, -4 }, { -46945, 10, -4 }, { -4509, 10, -3 }, { -28437, 10, -4 }, { 967, 10, -4 }, { -30502, 10, -4 }, { -16272, 10, -4 }, { -16079, 10, -4 }, { -11695, 10, -4 }, { -30695, 10, -4 }, { -42783, 10, -4 }, { -56018, 10, -4 }, { -45019, 10, -4 }, { -52235, 10, -4 } }, z { { 9166, 10, -4 }, { -23738, 10, -4 }, { -22563, 10, -4 }, { 20544, 10, -4 }, { -2636, 10, -4 }, { -11174, 10, -4 }, { -1932, 10, -4 }, { 7123, 10, -4 }, { 14752, 10, -4 }, { 6445, 10, -4 }, { 224, 10, -4 }, { 14043, 10, -4 }, { -551, 10, -4 }, { -16242, 10, -4 }, { -21708, 10, -4 }, { 1668, 10, -4 }, { 25782, 10, -4 }, { -12651, 10, -4 }, { 1034, 10, -4 }, { 25147, 10, -4 }, { -3489, 10, -4 }, { 12774, 10, -4 }, { -4741, 10, -4 }, { -11926, 10, -4 }, { -19363, 10, -4 }, { -23954, 10, -4 }, { 10882, 10, -4 }, { 12124, 10, -4 }, { -231, 10, -3 }, { 11558, 10, -4 }, { 9443, 10, -4 }, { -14426, 10, -4 }, { 9079, 10, -4 }, { -14789, 10, -4 }, { -3035, 10, -4 }, { 1944, 10, -3 }, { 12189, 10, -4 }, { 25221, 10, -4 }, { 11393, 10, -4 }, { 7096, 10, -4 }, { -4157, 10, -4 }, { -8191, 10, -4 }, { -5458, 10, -4 }, { -2736, 10, -3 }, { -28517, 10, -4 }, { -7756, 10, -4 }, { 35483, 10, -4 }, { 4441, 10, -4 }, { -8686, 10, -4 }, { 34386, 10, -4 }, { -8198, 10, -4 }, { 1732, 10, -4 }, { -2064, 10, -4 }, { -15018, 10, -4 }, { -6443, 10, -4 }, { -25378, 10, -4 }, { -20557, 10, -4 }, { -27452, 10, -4 }, { -32297, 10, -4 }, { 7265, 10, -4 }, { 15784, 10, -4 }, { 16519, 10, -4 }, { 18925, 10, -4 }, { -23903, 10, -4 }, { -24233, 10, -4 }, { -4041, 10, -4 }, { 13218, 10, -4 }, { 16002, 10, -4 }, { 29497, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039672CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1184079, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 56135, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype 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98, 88, 77, 68, 13, 6, 55, 15, 34, 58, 78, 21, 70, 7, 22, 16, 83, 3, 4, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "41", "1 -0.68", "10 0.22", "11 0.3", "12 -0.11", "13 0.28", "14 0.57", "15 0.36", "16 -0.15", "17 -0.15", "18 0.69", "19 -0.15", "2 -0.57", "20 -0.15", "22 0.07", "27 0.2", "28 -0.07", "29 0.12", "3 -0.57", "30 -0.2", "31 -0.15", "32 -0.15", "33 0.08", "34 -0.15", "35 -0.15", "36 0.28", "4 -0.36", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.51", "50 0.15", "6 -0.66", "60 0.37", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.55", "8 0.22", "9 0.11" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "4 5 8 9 10 rings", "5 21 23 24 25 26 rings", "6 12 16 17 19 20 22 rings", "6 29 31 32 33 34 35 rings", "6 5 6 8 11 14 15 rings" } } }, count { heavy-atom 36, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }